Role of the exchange and correlation interactions on the electronic and magnetic properties of small iron-oxide clusters

Role of the exchange and correlation interactions on the electronic and magnetic properties of small iron-oxide clusters | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Role of the exchange and correlation interactions on the electronic and magnetic properties of small iron-oxide clusters Julián Eduardo Rivera-Pérez, Sonia Azucena Saucedo-Anaya, Pedro Ruiz-Díaz This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6307045/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 04 Jun, 2025 Read the published version in Journal of Nanoparticle Research → Version 1 posted 9 You are reading this latest preprint version Abstract By utilizing the Becke 3-parameter Lee-Yang-Parr (B3LYP) hybrid ex-change-correlation(XC) functional, which combines both local and non-local exchange-correlation terms, we conduct first-principles calculations to investigate the electronic, magnetic, and structural properties of small iron-oxide clusters (with N ≤ 8). Additionally, we employ the semi-local Perdew-Burke-Ernzerhof (PBE) XC-functional along with the PBE+U approximation, which accounts for on-site intra-atomic Coulomb repulsion interactions. We compare the results with those obtained using the non-local functional. Our findings show that the choice of the XC-functional strongly influences the physical properties of the iron-oxide clusters. The clusters adopt planar structures with Fe-O-Fe bonding angles close to 90◦ degrees, facilitating the emergence of indirect or super-exchange interaction mechanisms between the Fe-atoms mediated by the connecting oxygen atoms. Overall, the stabilization of the magnetic ordering is driven by the competition between direct and indi-rect exchange interactions, with the latter favoring antiferromagnetism. A Local Density of States (LDOS) together with a Crystal Orbital Hamilton Population(COHP) analysis allows us to identify the symmetries of the participating d-orbitals on these interaction mechanisms from a local perspective, which control the magnetic properties of the iron-oxide clusters. Besides, our results highlight the importance of using XC-functionals that more accurately account for exchange and electronic correlation interactions rather than relying solely on standard semi-local functionals. Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 04 Jun, 2025 Read the published version in Journal of Nanoparticle Research → Version 1 posted Editorial decision: Revision requested 12 May, 2025 Reviews received at journal 12 May, 2025 Reviewers agreed at journal 12 Apr, 2025 Reviews received at journal 02 Apr, 2025 Reviewers agreed at journal 01 Apr, 2025 Reviewers invited by journal 01 Apr, 2025 Editor assigned by journal 30 Mar, 2025 Submission checks completed at journal 28 Mar, 2025 First submitted to journal 25 Mar, 2025 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-6307045","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":441966614,"identity":"fa8fc2c9-c6e5-4bf8-8ed4-c4ab468b241d","order_by":0,"name":"Julián Eduardo Rivera-Pérez","email":"","orcid":"","institution":"Autonomous University of Zacatecas","correspondingAuthor":false,"prefix":"","firstName":"Julián","middleName":"Eduardo","lastName":"Rivera-Pérez","suffix":""},{"id":441966616,"identity":"7fc9a8b8-7a9a-4e58-984e-e951e6285ebe","order_by":1,"name":"Sonia Azucena Saucedo-Anaya","email":"","orcid":"","institution":"Autonomous University of Zacatecas","correspondingAuthor":false,"prefix":"","firstName":"Sonia","middleName":"Azucena","lastName":"Saucedo-Anaya","suffix":""},{"id":441966617,"identity":"a5908c21-9a59-4b74-85b0-4689115b1541","order_by":2,"name":"Pedro Ruiz-Díaz","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA6klEQVRIiWNgGAWjYJACiYQKCX42BsYGCJedKC1nJCTb4FqYidHC2MYg2QDnEtJiLn3G8MbDeRYSfPyHGz/8YDgsL9/Me4DpZhtuLZZ9OcYWidskJNgkEpslexgOG244zJfAnHMGtxaDMzxmEkAtdWwg5/EwHGbcwMxjwJxTQUjLHKAt/AfbGP8wHLaf3wzSYkBISwNQC0NiGzPQlsSGwwRssexhK7ZIOAbxi7SMQXoyyC+H8fnFnId5480fNXUS8v3HH358U2FtO7+99+DjXDwhZoCFy8NwALcGDC0MEC2jYBSMglEwCpABAGduRY19L8QmAAAAAElFTkSuQmCC","orcid":"","institution":"Autonomous University of San Luis Potosí","correspondingAuthor":true,"prefix":"","firstName":"Pedro","middleName":"","lastName":"Ruiz-Díaz","suffix":""}],"badges":[],"createdAt":"2025-03-25 22:53:09","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-6307045/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6307045/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s11051-025-06355-6","type":"published","date":"2025-06-04T15:57:18+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":84243054,"identity":"03fa3792-2172-4932-8d20-1162c1adb721","added_by":"auto","created_at":"2025-06-09 16:12:24","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":11675305,"visible":true,"origin":"","legend":"","description":"","filename":"JNRrevised.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6307045/v1_covered_4dfa762d-ac29-4c4a-8386-c5d9a4d0afac.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Role of the exchange and correlation interactions on the electronic and magnetic properties of small iron-oxide clusters","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"journal-of-nanoparticle-research","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"nano","sideBox":"Learn more about [Journal of Nanoparticle Research](http://link.springer.com/journal/11051)","snPcode":"11051","submissionUrl":"https://submission.nature.com/new-submission/11051/3","title":"Journal of Nanoparticle Research","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-6307045/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6307045/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"By utilizing the Becke 3-parameter Lee-Yang-Parr (B3LYP) hybrid ex-change-correlation(XC) functional, which combines both local and non-local exchange-correlation terms, we conduct first-principles calculations to investigate the electronic, magnetic, and structural properties of small iron-oxide clusters (with N ≤ 8). 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